YRG
  Mrv0541 02241214182D          

 20 21  0  0  0  0            999 V2000
   -1.8384    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818    0.8788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -0.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -0.3587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4095    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -0.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 20  1  1  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08760

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(OC1=CC=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1

> <INCHI_KEY>
CPBLTMSKPQDJPW-AWEZNQCLSA-N

> <FORMULA>
C15H13ClO3

> <MOLECULAR_WEIGHT>
276.715

> <EXACT_MASS>
276.055321989

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999539089312152

> <JCHEM_AVERAGE_POLARIZABILITY>
27.694647623503545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.1226931449999995

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6638170107334007

> <JCHEM_PKA_STRONGEST_BASIC>
-4.907584695309134

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
72.52350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08760

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid

$$$$